N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

C17H20FN3O2 — CID 60559272

IUPACN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C17H20FN3O2/c1-19(2)11-12-20(13-14-6-8-15(18)9-7-14)17(22)16-5-3-4-10-21(16)23/h3-10H,11-13H2,1-2H3
InChIKeyLDCJGGPIJSXDHR-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.66
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60559272) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60559272
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C17H20FN3O2/c1-19(2)11-12-20(13-14-6-8-15(18)9-7-14)17(22)16-5-3-4-10-21(16)23/h3-10H,11-13H2,1-2H3
InChIKeyLDCJGGPIJSXDHR-UHFFFAOYSA-N
XLogP1.66
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-oxido-N-[(4-phenylphenyl)methyl]pyridin-1-ium-2-carboxamide
CID 75363644
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 120705142
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
N-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 78838061
N-ethyl-N-[(2-methylphenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60506788
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-oxidopyridin-1-ium-2-carboxamide
CID 60506604
4-chloro-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 167807265
N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760670
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-methylsulfanylpropanamide
CID 60559393
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
1-benzyl-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60559233
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60559272) is N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is CN(C)CCN(Cc1ccc(F)cc1)C(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is LDCJGGPIJSXDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-19(2)11-12-20(13-14-6-8-15(18)9-7-14)17(22)16-5-3-4-10-21(16)23/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60559272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).